GENERAL INFO

Title: 000212328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.153439773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 -0.6461 1.3887 1.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7628 -126.1857 -129.5657 4.7789 1.2515 -1.5655

JOB |

Energies

Energy Value Units
SCF Done: -944.153272572 Eh
Zero-point correction 0.423129 Eh
Thermal correction to Energy 0.443629 Eh
Thermal correction to Enthalpy 0.444573 Eh
Thermal correction to Gibbs Free Energy 0.370179 Eh
Sum of electronic and zero-point Energies -943.730144 Eh
Sum of electronic and thermal Energies -943.709644 Eh
Sum of electronic and thermal Enthalpies -943.708699 Eh
Sum of electronic and thermal Free Energies -943.783093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7382 0.7333 -1.2880 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9002 -128.5350 -131.0413 -3.1409 -0.9028 -1.9677

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